Bulk and surface half-metallicity of CsS in CsCl structure: A density functional theory study

In this paper the electronic and magnetic properties of bulk and (0 0 1), (1 1 0) and (1 1 1) surfaces of CsS in CsCl structure are investigated by first principle calculations on the basis of density functional theory in GGA approximation. We also investigate the existence of half-metallic ferromagnetism in CsS if GGA + U approximation is applied. Spin polarized atomic density of states in bulk and different surfaces of CsS are shown below (the Fermi energy is presented at zero).